Discovery of a Novel Peptidefrom Boerhavia diffusa Targeting Phosphatidylinositol-4, 5-Bisphosphate3- Kinase Catalytic Subunit Alpha in Cervical Cancer: An in Silico Docking Study

Abstract

Background: Therapeutic peptides and related compounds are increasingly employed to improve efficacy and specificity. A Boerhavia diffusa peptide targets a mutant phosphatidylinositol-4, 5-bisphosphate 3-kinase catalytic subunit alpha (PIK3CA) gene associated to cervical cancer progression. In silico approaches model the peptide and mutant PIK3CA sequence in 3D, and peptide–protein docking simulations uncover medicines and hydrogen bonds that may down-regulate cancer-associated proteins. Cancer informatics and structure-based drug design researchers can use protein data bank-integrative/hybrid modeling (PDB-IHM)-Model Archive structural models. Objective: The objective of the study was to find a peptide-based cervical cancer therapeutic that binds and down-regulates the mutant PIK3CA protein. To show in silico docking that the peptide and cancer-associated protein form hydrogen bonds, suggesting therapeutic potential. Provide scientists with a structural model for structure-based drug design (PDB-IHM-Model Archive). Materials and Methods: B. diffusa peptide and cervical cancer mutant PIK3CA gene sequences were used. The Swiss-Model Server predicted the three-dimensional structures of both sequences. Peptide–protein docking focused on intermolecular hydrogen-bond interactions to locate drugs that could bind to the predicted peptide structure. Structural simulations aid drug design studies. For cervical cancer informatics researchers, the structure was uploaded to the PDB-IHM-Model Archive (https://modelarchive.org/doi/10.5452/ ma-4whza/). Results: This docking study indicated that the peptide directly down-regulates the altered PIK3CA protein sequence by interacting with the cancer-associated protein. The study identified hydrogen bond binding topologies that imply the peptide could downregulate and treat the mutant PIK3CA protein. A structural model and docking data were presented to help design cervical cancer drugs. Conclusion: In silico docking reveals the B. diffusa peptide may down-regulate the mutant PIK3CA protein, making it a promising cervical cancer treatment. Cervical cancer may be treated specifically using the peptide. This study advances the aims of sustainable development goal 3: Good health and well-being by fostering the development of novel therapeutic options for cervical cancer.